ABINITIO HARTREE-FOCK INVESTIGATION OF THE SURFACE-FEATURES OF LIH SLABS OF DIFFERENT THICKNESS

被引：18

作者：

CAUSA, M

DOVESI, R

RICCA, F

机构：

[1] Department of Inorganic, Physical, and Material Chemistry, University of Torino, I-10125 Torino

来源：

SURFACE SCIENCE | 1990年 / 237卷 / 1-3期

关键词：

D O I：

10.1016/0039-6028(90)90543-H

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Slabs from one to five layers thick have been studied by using the CRYSTAL ab-initio program, in order to test their suitability to simulate the (001) surface of a semi-infinite LiH crystal. Surface and relaxation energies have been evaluated, as well as ionic charges, orbital populations, dipole and quadrupole moments perpendicular to the surface, energy bands and density-of-states spectra. The three-layer slab appears to be adequate for a reasonable approach to problems concerning surface processes. © 1990.

引用

页码：312 / 320

页数：9